7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid

C25H26F3N3O4S — CID 155864282

About 7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid

7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155864282) has the molecular formula C25H26F3N3O4S and a molecular weight of 521.56 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155864282
• Molecular Formula: C25H26F3N3O4S
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.16
• IUPAC Name: 7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CN2C(=O)c3cccn3C3CN(Cc4ccc(C)s4)CC32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25N3O2S.C2HF3O2/c1-16-5-10-19(29-16)13-24-14-21-22(15-24)26(23(27)20-4-3-11-25(20)21)12-17-6-8-18(28-2)9-7-17;3-2(4,5)1(6)7/h3-11,21-22H,12-15H2,1-2H3;(H,6,7)
• InChIKey: DRTRXVKEMANKSP-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid (CID 155864282) is 7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2C(=O)c3cccn3C3CN(Cc4ccc(C)s4)CC32)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?

The InChIKey is DRTRXVKEMANKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S.C2HF3O2/c1-16-5-10-19(29-16)13-24-14-21-22(15-24)26(23(27)20-4-3-11-25(20)21)12-17-6-8-18(28-2)9-7-17;3-2(4,5)1(6)7/h3-11,21-22H,12-15H2,1-2H3;(H,6,7).

What are the key properties of 7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid?

7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 521.56 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-methoxyphenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).